N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine

C24H22N6O3 — CID 46953139

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine
SMILESc1coc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C24H22N6O3/c1-2-10-30(9-1)24-25-8-7-18(28-24)17-14-27-23(29-22(17)20-4-3-11-31-20)26-13-16-5-6-19-21(12-16)33-15-32-19/h3-8,11-12,14H,1-2,9-10,13,15H2,(H,26,27,29)
InChIKeyCSCAHEIIBDJGHV-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.13
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine (PubChem CID 46953139) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine
PubChem CID46953139
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine
SMILESc1coc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C24H22N6O3/c1-2-10-30(9-1)24-25-8-7-18(28-24)17-14-27-23(29-22(17)20-4-3-11-31-20)26-13-16-5-6-19-21(12-16)33-15-32-19/h3-8,11-12,14H,1-2,9-10,13,15H2,(H,26,27,29)
InChIKeyCSCAHEIIBDJGHV-UHFFFAOYSA-N
XLogP4.13
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941832
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112892651
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
CID 92567567
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
1-(1,3-benzodioxol-5-ylmethyl)-3-[[6-(furan-2-yl)-3-pyridinyl]methyl]urea
CID 91625580
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine
CID 46960991
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951329

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine (CID 46953139) is N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine is c1coc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ccnc(N3CCCC3)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
The InChIKey is CSCAHEIIBDJGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-2-10-30(9-1)24-25-8-7-18(28-24)17-14-27-23(29-22(17)20-4-3-11-31-20)26-13-16-5-6-19-21(12-16)33-15-32-19/h3-8,11-12,14H,1-2,9-10,13,15H2,(H,26,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine has a molecular weight of 442.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 46953139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).